ID: ALA5278307

Max Phase: Preclinical

Molecular Formula: C16H12N2O2S

Molecular Weight: 296.35

Representations

Canonical SMILES:  O=C(N/N=C/c1cccs1)c1cc2ccccc2cc1O

Standard InChI:  InChI=1S/C16H12N2O2S/c19-15-9-12-5-2-1-4-11(12)8-14(15)16(20)18-17-10-13-6-3-7-21-13/h1-10,19H,(H,18,20)/b17-10+

Standard InChI Key:  WJGDIHPRYUNFMJ-LICLKQGHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 296.35

Molecular Weight (Monoisotopic): 296.0619

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 61.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.80

CX Basic pKa: 0.58

CX LogP: 4.21

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -1.75

References

1. Kant R, Yang MH, Tseng CH, Yen CH, Li WY, Tyan YC, Chen M, Tzeng CC, Chen WC, You K, Wang WC, Chen YL, Chen YA..  (2021)  Discovery of an Orally Efficacious MYC Inhibitor for Liver Cancer Using a GNMT-Based High-Throughput Screening System and Structure-Activity Relationship Analysis.,  64  (13.0): [PMID:34132534] [10.1021/acs.jmedchem.1c00093]

Source

Source(1):

• Scientific Literature